MMsINC Database Search


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MMsINC code: MMs02755656

Type: Tautomer
Formula: C₁₉H₁₈N₄OS

SMILES:

S(CC(=O)N\N=C/c1cccnc1)c1cc(nc2c1cccc2C)C

InChI:

InChI=1/C19H18N4OS/c1-13-5-3-7-16-17(9-14(2)22-19(13)16)25-12-18(24)23-21-11-15-6-4-8-20-10-15/h3-11H,12H2,1-2H3,(H,23,24)/b21-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.232 kcal/mol

Physical Properties
Molecular Weight: 350.446 g/mol	logS: -4.39025	SlogP: 3.48904	Reactive groups: 0

Topological Properties
Globularity: 0.0173991	Sterimol/B1: 2.78022	Sterimol/B2: 3.02995	Sterimol/B3: 4.03008
Sterimol/B4: 6.00458	Sterimol/L: 18.2562

Surface and Volume Properties
Accessible surface: 618.611	Positive charged surface: 387.976	Negative charged surface: 225.394	Volume: 332.375
Hydrophobic surface: 481.959	Hydrophilic surface: 136.652

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02755655
PUBCHEM-ZINC01007995